dorsal/arxiv
View SchemaAuxiliary-field quantum Monte Carlo study of first- and second-row post-d elements
| Authors | W. A. Al-Saidi, Henry Krakauer, Shiwei Zhang |
|---|---|
| Categories | |
| ArXiv ID | physics/0608298 |
| URL | https://arxiv.org/abs/physics/0608298 |
| DOI | 10.1063/1.2357917 |
| Journal | J. Chem. Phys. 125, 154110 (2006) |
Abstract
A series of calculations for the first- and second-row post-d elements (Ga-Br and In-I) are presented using the phaseless auxiliary-field quantum Monte Carlo (AF QMC) method. This method is formulated in a Hilbert space defined by any chosen one-particle basis, and maps the many-body problem into a linear combination of independent-particle solutions with external auxiliary fields. The phase/sign problem is handled approximately by the phaseless formalism using a trial wave function, which in our calculations was chosen to be the Hartree-Fock solution. We used the consistent correlated basis sets of Peterson and coworkers, which employ a small core relativistic pseudopotential. The AF QMC results are compared with experiment and with those from density-functional (GGA and B3LYP) and coupled-cluster CCSD(T) calculations. The AF QMC total energies agree with CCSD(T) to within a few milli-hartrees across the systems and over several basis sets. The calculated atomic electron affinities, ionization energies, and spectroscopic properties of dimers are, at large basis sets, in excellent agreement with experiment.
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"abstract": "A series of calculations for the first- and second-row post-d elements (Ga-Br\nand In-I) are presented using the phaseless auxiliary-field quantum Monte Carlo\n(AF QMC) method. This method is formulated in a Hilbert space defined by any\nchosen one-particle basis, and maps the many-body problem into a linear\ncombination of independent-particle solutions with external auxiliary fields.\nThe phase/sign problem is handled approximately by the phaseless formalism\nusing a trial wave function, which in our calculations was chosen to be the\nHartree-Fock solution. We used the consistent correlated basis sets of Peterson\nand coworkers, which employ a small core relativistic pseudopotential. The AF\nQMC results are compared with experiment and with those from density-functional\n(GGA and B3LYP) and coupled-cluster CCSD(T) calculations. The AF QMC total\nenergies agree with CCSD(T) to within a few milli-hartrees across the systems\nand over several basis sets. The calculated atomic electron affinities,\nionization energies, and spectroscopic properties of dimers are, at large basis\nsets, in excellent agreement with experiment.",
"arxiv_id": "physics/0608298",
"authors": [
"W. A. Al-Saidi",
"Henry Krakauer",
"Shiwei Zhang"
],
"categories": [
"physics.comp-ph",
"cond-mat.str-el",
"physics.chem-ph"
],
"doi": "10.1063/1.2357917",
"journal_ref": "J. Chem. Phys. 125, 154110 (2006)",
"title": "Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements",
"url": "https://arxiv.org/abs/physics/0608298"
},
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